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NCID-ZINC01703729

 MMsINC code: MMs02332732
Type: Tautomer
Formula: C13H16N2
SMILES:   [nH]1c2c(cc1C1NCCCC1)cccc2
InChI:   InChI=1/C13H16N2/c1-2-6-11-10(5-1)9-13(15-11)12-7-3-4-8-14-12/h1-2,5-6,9,12,14-15H,3-4,7-8H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -2.32235  SlogP: 3.078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798634  Sterimol/B1: 3.51273  Sterimol/B2: 3.57231  Sterimol/B3: 3.62275
  Sterimol/B4: 4.43032  Sterimol/L: 13.8172 
 
 Surface and Volume Properties
  Accessible surface: 429.018  Positive charged surface: 286.593  Negative charged surface: 136.581  Volume: 212.5
  Hydrophobic surface: 394.714  Hydrophilic surface: 34.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02332731
NCID-ZINC01703729